The electrostatic interactions in dissipative particle dynamics (DPD) simulations are calculated using the standard Ewald [Ann. Phys. 64, 253 (1921)] sum method. Charge distributions on DPD particles are included to prevent artificial ionic pair formation. This proposal is an alternative method to that introduced recently by Groot [J. Chem. Phys. 118, 11265 (2003)] where the electrostatic field was solved locally on a lattice. The Ewald method is applied to study a bulk electrolyte and polyelectrolyte-surfactant solutions. The structure of the fluid is analyzed through the radial distribution function between charged particles. The results are in good agreement with those reported by Groot for the same systems. We also calculated the radius of gyration of a polyelectrolyte in salt solution as a function of solution and degree of ionization of the chain. The radius of gyration increases with the net charge of the polymer in agreement with the trend found in static light scattering experiments of polystyrene sulfonate solutions.
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14 December 2006
Research Article|
December 14 2006
Electrostatic interactions in dissipative particle dynamics using the Ewald sums
Minerva González-Melchor;
Minerva González-Melchor
a)
Instituto de Física,
Universidad Autónoma de Puebla
, Apartado Postal J-48, 72570 Puebla, Mexico
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Estela Mayoral;
Estela Mayoral
Centro de Investigación en Polímeros
, grupo COMEX, Marcos Achar Lobatón No. 2, Tepexpan, 55885 Acolman, Estado de México, Mexico
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María Eugenia Velázquez;
María Eugenia Velázquez
Centro de Investigación en Polímeros
, grupo COMEX, Marcos Achar Lobatón No. 2, Tepexpan, 55885 Acolman, Estado de México, Mexico
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José Alejandre
José Alejandre
b)
Departamento de Química,
Universidad Autónoma Metropolitana-Iztapalapa
, Avenida San Rafael Atlixco 186, Colonia Vicentina, 09340 México DF, Mexico
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a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
J. Chem. Phys. 125, 224107 (2006)
Article history
Received:
August 07 2006
Accepted:
October 27 2006
Citation
Minerva González-Melchor, Estela Mayoral, María Eugenia Velázquez, José Alejandre; Electrostatic interactions in dissipative particle dynamics using the Ewald sums. J. Chem. Phys. 14 December 2006; 125 (22): 224107. https://doi.org/10.1063/1.2400223
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